data_0AK # _chem_comp.id 0AK _chem_comp.name "(2S)-2-amino-4-(2-chloroethoxy)-4-oxobutanoic acid" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C6 H10 Cl N O4" _chem_comp.mon_nstd_parent_comp_id ASP _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-11-11 _chem_comp.pdbx_modified_date 2023-11-03 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 195.601 _chem_comp.one_letter_code D _chem_comp.three_letter_code 0AK _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 2DHD _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.pdbx_backbone_atom_flag _chem_comp_atom.pdbx_n_terminal_atom_flag _chem_comp_atom.pdbx_c_terminal_atom_flag _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_component_atom_id _chem_comp_atom.pdbx_component_comp_id _chem_comp_atom.pdbx_ordinal 0AK N N N 0 1 N N N Y Y N 33.656 99.569 28.766 2.559 1.632 -0.124 N 0AK 1 0AK CA CA C 0 1 N N S Y N N 32.637 100.367 29.412 2.304 0.260 0.336 CA 0AK 2 0AK C C C 0 1 N N N Y N Y 32.313 99.773 30.755 3.477 -0.616 -0.021 C 0AK 3 0AK O O O 0 1 N N N Y N Y 33.197 99.407 31.488 4.246 -0.273 -0.887 O 0AK 4 0AK CB CB C 0 1 N N N N N N 31.389 100.436 28.489 1.041 -0.278 -0.340 CB 0AK 5 0AK CG CG C 0 1 N N N N N N 30.350 101.509 28.696 -0.151 0.523 0.114 CG 0AK 6 0AK OD1 OD1 O 0 1 N N N N N N 29.412 101.139 29.498 -0.007 1.432 0.897 OD1 0AK 7 0AK OD2 OD2 O 0 1 N N N N N N 30.338 102.565 28.091 -1.375 0.228 -0.352 OD2 0AK 8 0AK C1 C1 C 0 1 N N N N N N 29.908 103.649 28.480 -2.477 1.042 0.128 C1 0AK 9 0AK C2 C2 C 0 1 N N N N N N 29.705 104.046 29.918 -3.782 0.559 -0.509 C2 0AK 10 0AK CL CL CL 0 0 N N N N N N 29.744 105.702 30.130 -4.144 -1.115 0.056 CL 0AK 11 0AK OXT OXT O 0 1 N Y N Y N Y 31.035 99.624 31.070 3.668 -1.778 0.624 OXT 0AK 12 0AK H HN1 H 0 1 N N N Y Y N 33.386 99.385 27.821 3.351 2.033 0.355 HN1 0AK 13 0AK H2 HN2 H 0 1 N Y N Y Y N 34.524 100.066 28.774 2.691 1.659 -1.125 HN2 0AK 14 0AK HA HA H 0 1 N N N Y N N 32.995 101.394 29.580 2.166 0.260 1.417 HA 0AK 15 0AK HBC1 HBC1 H 0 0 N N N N N N 31.774 100.578 27.468 1.145 -0.195 -1.421 HBC1 0AK 16 0AK HBC2 HBC2 H 0 0 N N N N N N 30.848 99.506 28.718 0.901 -1.324 -0.067 HBC2 0AK 17 0AK HXT HXT H 0 1 N Y N Y N Y 30.965 99.205 31.920 4.434 -2.306 0.361 HXT 0AK 18 0AK H1C1 H1C1 H 0 0 N N N N N N 30.628 104.384 28.092 -2.548 0.955 1.212 H1C1 0AK 19 0AK H1C2 H1C2 H 0 0 N N N N N N 28.865 103.588 28.137 -2.305 2.083 -0.142 H1C2 0AK 20 0AK H2C1 H2C1 H 0 0 N N N N N N 28.724 103.674 30.248 -4.596 1.224 -0.219 H2C1 0AK 21 0AK H2C2 H2C2 H 0 0 N N N N N N 30.525 103.610 30.508 -3.680 0.563 -1.594 H2C2 0AK 22 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal 0AK N CA SING N N 1 0AK N H SING N N 2 0AK N H2 SING N N 3 0AK CA C SING N N 4 0AK CA CB SING N N 5 0AK CA HA SING N N 6 0AK C O DOUB N N 7 0AK C OXT SING N N 8 0AK CB CG SING N N 9 0AK CB HBC1 SING N N 10 0AK CB HBC2 SING N N 11 0AK CG OD1 DOUB N N 12 0AK CG OD2 SING N N 13 0AK OD2 C1 SING N N 14 0AK C1 C2 SING N N 15 0AK C1 H1C1 SING N N 16 0AK C1 H1C2 SING N N 17 0AK C2 CL SING N N 18 0AK C2 H2C1 SING N N 19 0AK C2 H2C2 SING N N 20 0AK OXT HXT SING N N 21 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor 0AK SMILES ACDLabs 10.04 "O=C(OCCCl)CC(N)C(=O)O" 0AK SMILES_CANONICAL CACTVS 3.341 "N[C@@H](CC(=O)OCCCl)C(O)=O" 0AK SMILES CACTVS 3.341 "N[CH](CC(=O)OCCCl)C(O)=O" 0AK SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C(CCl)OC(=O)C[C@@H](C(=O)O)N" 0AK SMILES "OpenEye OEToolkits" 1.5.0 "C(CCl)OC(=O)CC(C(=O)O)N" 0AK InChI InChI 1.03 "InChI=1S/C6H10ClNO4/c7-1-2-12-5(9)3-4(8)6(10)11/h4H,1-3,8H2,(H,10,11)/t4-/m0/s1" 0AK InChIKey InChI 1.03 TZDZYSQZECUBEP-BYPYZUCNSA-N # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier 0AK "SYSTEMATIC NAME" ACDLabs 10.04 "(2S)-2-amino-4-(2-chloroethoxy)-4-oxobutanoic acid (non-preferred name)" 0AK "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-amino-4-(2-chloroethoxy)-4-oxo-butanoic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 0AK "Create component" 2007-11-11 RCSB 0AK "Modify descriptor" 2011-06-04 RCSB 0AK "Modify backbone" 2023-11-03 PDBE #